4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde

C20H19NO2S — CID 19013418

IUPAC4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde
SMILESCc1oc(-c2ccccc2)nc1CCCSc1ccc(C=O)cc1
InChIInChI=1S/C20H19NO2S/c1-15-19(21-20(23-15)17-6-3-2-4-7-17)8-5-13-24-18-11-9-16(14-22)10-12-18/h2-4,6-7,9-12,14H,5,8,13H2,1H3
InChIKeyYZAUWVJFRMNJCY-UHFFFAOYSA-N
MW337.44 g/mol
LogP5.19
Rot. Bonds7

About 4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde

4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde (PubChem CID 19013418) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is 4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde
PubChem CID19013418
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde
SMILESCc1oc(-c2ccccc2)nc1CCCSc1ccc(C=O)cc1
InChIInChI=1S/C20H19NO2S/c1-15-19(21-20(23-15)17-6-3-2-4-7-17)8-5-13-24-18-11-9-16(14-22)10-12-18/h2-4,6-7,9-12,14H,5,8,13H2,1H3
InChIKeyYZAUWVJFRMNJCY-UHFFFAOYSA-N
XLogP5.19
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]benzaldehyde
CID 14456655
(E)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]phenyl]prop-2-enal
CID 19965609
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetaldehyde
CID 18984662
4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde
CID 10716348
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51336690
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]propanedioate;dimethyl propanedioate;4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde
CID 91136634
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 30396724
(Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid
CID 15230617
1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 21090658
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine
CID 15616431
5-methyl-2-phenyl-4-[2-[4-(2-propylsulfanylprop-1-enyl)phenoxy]ethyl]-1,3-oxazole
CID 57278684
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 54227540

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde?
The IUPAC name of 4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde (CID 19013418) is 4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde.
What is the SMILES notation for 4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde?
The canonical SMILES for 4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde is Cc1oc(-c2ccccc2)nc1CCCSc1ccc(C=O)cc1.
What is the InChIKey of 4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde?
The InChIKey is YZAUWVJFRMNJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-15-19(21-20(23-15)17-6-3-2-4-7-17)8-5-13-24-18-11-9-16(14-22)10-12-18/h2-4,6-7,9-12,14H,5,8,13H2,1H3.
What are the key properties of 4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde?
4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde has a molecular weight of 337.44 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propylsulfanyl]benzaldehyde is sourced from PubChem (CID 19013418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).